Theoretical calculations and vibrational spectra of 1,4-benzodioxan in its S(1)(pi, pi*) electronic excited state. Academic Article

abstract

• The structure and vibrational frequencies of 1,4-benzodioxan in its S(1)(pi, pi*) electronic state have been calculated using the GAUSSIAN 03 and TURBOMOLE programs. The results have been compared to experimental data and also to the ground state. Structural data for the T(1)(pi, pi*) state have also been calculated. The theoretical frequencies agree very well with the experimental values for the S(0) electronic ground state but are less accurate for the S(1) excited state. Nonetheless, they provide valuable guidance for excited state calculations.

authors

• Laane, Jaan

published proceedings

• Spectrochim Acta A Mol Biomol Spectrosc

author list (cited authors)

• Yang, J., Choo, J., Kwon, O., & Laane, J.

citation count

• 11

complete list of authors

• Yang, Juan||Choo, Jaebum||Kwon, Ohyun||Laane, Jaan

publication date

• December 2007

publisher

• Elsevier  Publisher

published in

• n1386-1425ISSN  Journal

keywords

• Dioxanes
• Electrons
• Models, Chemical
• Molecular Conformation
• Spectrum Analysis, Raman
• Thermodynamics
• Vibration

PubMed Central ID

• 17329163

Digital Object Identifier (DOI)

• 10.1016/j.saa.2007.01.016

start page

• 1170

end page

• 1173

volume

• 68

issue

• 5

URL

• http://dx.doi.org/10.1016/j.saa.2007.01.016